N,N-dibenzyl-4-(2-bromoacetyl)benzenesulfonamide

C22H20BrNO3S — CID 10551830

IUPACN,N-dibenzyl-4-(2-bromoacetyl)benzenesulfonamide
SMILESO=C(CBr)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C22H20BrNO3S/c23-15-22(25)20-11-13-21(14-12-20)28(26,27)24(16-18-7-3-1-4-8-18)17-19-9-5-2-6-10-19/h1-14H,15-17H2
InChIKeyOIZSNDSDCLHFQN-UHFFFAOYSA-N
MW458.38 g/mol
LogP4.66
Rot. Bonds8

About N,N-dibenzyl-4-(2-bromoacetyl)benzenesulfonamide

N,N-dibenzyl-4-(2-bromoacetyl)benzenesulfonamide (PubChem CID 10551830) has the molecular formula C22H20BrNO3S and a molecular weight of 458.38 g/mol. Its IUPAC name is N,N-dibenzyl-4-(2-bromoacetyl)benzenesulfonamide.

Molecular Properties

Compound NameN,N-dibenzyl-4-(2-bromoacetyl)benzenesulfonamide
PubChem CID10551830
Molecular FormulaC22H20BrNO3S
Molecular Weight458.38 g/mol
Exact Mass457.03
IUPAC NameN,N-dibenzyl-4-(2-bromoacetyl)benzenesulfonamide
SMILESO=C(CBr)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C22H20BrNO3S/c23-15-22(25)20-11-13-21(14-12-20)28(26,27)24(16-18-7-3-1-4-8-18)17-19-9-5-2-6-10-19/h1-14H,15-17H2
InChIKeyOIZSNDSDCLHFQN-UHFFFAOYSA-N
XLogP4.66
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N,N-dibenzyl-4-(2-bromoacetyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-(2-bromoacetyl)benzenesulfonamide?
The IUPAC name of N,N-dibenzyl-4-(2-bromoacetyl)benzenesulfonamide (CID 10551830) is N,N-dibenzyl-4-(2-bromoacetyl)benzenesulfonamide.
What is the SMILES notation for N,N-dibenzyl-4-(2-bromoacetyl)benzenesulfonamide?
The canonical SMILES for N,N-dibenzyl-4-(2-bromoacetyl)benzenesulfonamide is O=C(CBr)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of N,N-dibenzyl-4-(2-bromoacetyl)benzenesulfonamide?
The InChIKey is OIZSNDSDCLHFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO3S/c23-15-22(25)20-11-13-21(14-12-20)28(26,27)24(16-18-7-3-1-4-8-18)17-19-9-5-2-6-10-19/h1-14H,15-17H2.
What are the key properties of N,N-dibenzyl-4-(2-bromoacetyl)benzenesulfonamide?
N,N-dibenzyl-4-(2-bromoacetyl)benzenesulfonamide has a molecular weight of 458.38 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-(2-bromoacetyl)benzenesulfonamide is sourced from PubChem (CID 10551830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).